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Sodium (Ethylenediamine)Tetramethylenephosphonate
CAS: 22036-77-7 | C6H20N2NaO12P4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22036-77-7
Molecular Formula:
C6H20N2NaO12P4
Molecular Mass:
459.11 g/mol
Names and Synonyms:
Sodium (Ethylenediamine)Tetramethylenephosphonate
Phosphonic acid, P,P′,P′′,P′′′-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-, sodium salt (1:?)
Phosphonic acid, [ethylenebis(nitrilodimethylene)]tetra-, sodium salt
Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-, sodium salt
Sodium (ethylenediamine)tetramethylenephosphonate
Sequion 30Na30
Ethylenediaminetetrakis(methylenephosphonic acid) sodium salt
Sequion D 30
Briquest 422
Sodium EDTMPA
Identifiers:
SMILES:
O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na]
InChI:
InChI=1S/C6H20N2O12P4.Na/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.11 g/mol | CAS Common Chemistry |
| 459.1140000000001 g/mol | RDKit | |
| 458.98643987999986 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H20N2O12P4.Na/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=YIPHIVFATQTYEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium (ethylenediamine)tetramethylenephosphonate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 236.59999999999997 Ų | RDKit |
| LogP | -2.2496000000000005 | RDKit |
| Molar Refractivity | 86.8104 | RDKit |
